(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone

C24H24N6O — CID 46974593

IUPAC(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cnn2c(-c3ccccc3)ccnc12)N1CCCN(Cc2ccccn2)CC1
InChIInChI=1S/C24H24N6O/c31-24(29-14-6-13-28(15-16-29)18-20-9-4-5-11-25-20)21-17-27-30-22(10-12-26-23(21)30)19-7-2-1-3-8-19/h1-5,7-12,17H,6,13-16,18H2
InChIKeyFHTHDXOUBMFHAN-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.14
Rot. Bonds4

About (7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone

(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 46974593) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is (7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID46974593
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cnn2c(-c3ccccc3)ccnc12)N1CCCN(Cc2ccccn2)CC1
InChIInChI=1S/C24H24N6O/c31-24(29-14-6-13-28(15-16-29)18-20-9-4-5-11-25-20)21-17-27-30-22(10-12-26-23(21)30)19-7-2-1-3-8-19/h1-5,7-12,17H,6,13-16,18H2
InChIKeyFHTHDXOUBMFHAN-UHFFFAOYSA-N
XLogP3.14
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 55791893
(4-methylpiperidin-1-yl)-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 24716873
(3-hydroxypiperidin-1-yl)-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 110900762
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 19327477
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 46493183
[4-(2-fluorophenyl)piperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 46074581
N-(4-fluorophenyl)-2-[4-(7-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]acetamide
CID 55789547
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone
CID 119066976
oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 17365950
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 55664033
(4-ethylpiperazin-1-yl)-[7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 46050174
ethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate
CID 93003362

Frequently Asked Questions

What is the IUPAC name of (7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 46974593) is (7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(c1cnn2c(-c3ccccc3)ccnc12)N1CCCN(Cc2ccccn2)CC1.
What is the InChIKey of (7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is FHTHDXOUBMFHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c31-24(29-14-6-13-28(15-16-29)18-20-9-4-5-11-25-20)21-17-27-30-22(10-12-26-23(21)30)19-7-2-1-3-8-19/h1-5,7-12,17H,6,13-16,18H2.
What are the key properties of (7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 412.50 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 46974593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).